ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2: Equations of State On-Demand and Dynamic Updates over the Web

Published

May 23, 2007

Author(s)

Vladimir Diky, Chris D. Muzny, Eric W. Lemmon, Robert D. Chirico, Michael D. Frenkel

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. The present paper describes two major software enhancements to TDE: (1) generation of equation of state (EOS) representations on-demand, and (2) establishment of a dynamically updated experimental data resource for use in the critical evaluation process. Four EOS formulations were implemented in TDE for on-demand evaluation, and these equations and their general application are described. The class structure of the program is described with particular emphasis on special features required to implement an equation, such as an EOS, that represents multiple properties simultaneously. Full implementation of the dynamic data evaluation concept requires that evaluations be based on an up-to-date ?body of knowledge,? or, in the case of TDE, the most recent experimental results. A method to provide updates using the World Wide Web is described that meets the challenges of data integrity maintenance with full traceability. Directions for future enhancements are outlined.

Citation

Journal of Chemical Information and Modeling

Volume

47

Pub Type

Journals

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Keywords

critical evaluation, dynamic data evaluation, equations of state, thermophysical properties

Citation

Diky, V. , Muzny, C. , Lemmon, E. , Chirico, R. and Frenkel, M. (2007), ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 2: Equations of State On-Demand and Dynamic Updates over the Web, Journal of Chemical Information and Modeling, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50496 (Accessed December 10, 2024)